CID 3041926

Brn 1159418

Structural Information

Molecular Formula
C8H6N6O4
SMILES
C1CN2C(=CN=C2C3=NC=C(N31)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N6O4/c15-13(16)5-3-9-7-8-10-4-6(14(17)18)12(8)2-1-11(5)7/h3-4H,1-2H2
InChIKey
GNONNBLGWYCCQA-UHFFFAOYSA-N
Compound name
5,10-dinitro-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04506 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05234 149.1
[M+Na]+ 273.03428 157.2
[M-H]- 249.03778 151.2
[M+NH4]+ 268.07888 164.0
[M+K]+ 289.00822 147.1
[M+H-H2O]+ 233.04232 149.6
[M+HCOO]- 295.04326 170.9
[M+CH3COO]- 309.05891 182.8
[M+Na-2H]- 271.01973 161.0
[M]+ 250.04451 147.0
[M]- 250.04561 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.